CID 135483906

Nsc642648

Structural Information

Molecular Formula
C36H34N12O4S2
SMILES
CC1=C(SC(=N1)NNC(=O)C)/C(=N\NC(=O)C2=CC=NC=C2)/C=C/C3=CC=C(C=C3)/C=C/C(=N/NC(=O)C4=CC=NC=C4)/C5=C(N=C(S5)NNC(=O)C)C
InChI
InChI=1S/C36H34N12O4S2/c1-21-31(53-35(39-21)47-41-23(3)49)29(43-45-33(51)27-13-17-37-18-14-27)11-9-25-5-7-26(8-6-25)10-12-30(44-46-34(52)28-15-19-38-20-16-28)32-22(2)40-36(54-32)48-42-24(4)50/h5-20H,1-4H3,(H,39,47)(H,40,48)(H,41,49)(H,42,50)(H,45,51)(H,46,52)/b11-9+,12-10+,43-29-,44-30-
InChIKey
BWNGGFBCYGIXIZ-UYRVXYFFSA-N
Compound name
N-[(Z)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-[4-[(E,3Z)-3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(pyridine-4-carbonylhydrazinylidene)prop-1-enyl]phenyl]prop-2-enylidene]amino]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.22675 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.23403 271.6
[M+Na]+ 785.21597 281.7
[M-H]- 761.21947 272.6
[M+NH4]+ 780.26057 277.2
[M+K]+ 801.18991 275.6
[M+H-H2O]+ 745.22401 250.9
[M+HCOO]- 807.22495 277.4
[M+CH3COO]- 821.24060 279.8
[M+Na-2H]- 783.20142 290.7
[M]+ 762.22620 323.4
[M]- 762.22730 323.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.